Equilibria in Aqueous and Organic Solutions

Use of the combined QM/MM model for studying conformational equilibria has been described by Warshel, Jorgensen, 8o and by Field, Bash, and Karplus.35 The first computer simulation of the solvent effects on conformational equilibrium with a combined QM/MM approach, however, was carried out in 1992 in the investigation of the relative basicity of the syn and anti lone pairs of acetate ion in water. 81 In recognizing that the basicity difference 

Relative Free Energies of Tautomeric Equilibria in Pyrioone 

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